Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 19:15:10 UTC |
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Update Date | 2022-03-07 02:54:05 UTC |
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HMDB ID | HMDB0034411 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Phaseollinisoflavan |
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Description | Phaseollinisoflavan belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Phaseollinisoflavan has been detected, but not quantified in, several different foods, such as pulses, teas (Camellia sinensis), red tea, herbal tea, and green beans (Phaseolus vulgaris). This could make phaseollinisoflavan a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Phaseollinisoflavan. |
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Structure | CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C1COC2=C(C1)C=CC(O)=C2 InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3 |
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Synonyms | Value | Source |
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(-)-Phaseollinisoflavan | HMDB | 3,4-dihydro-2,2-Dimethyl[3,6'-bi-2H-1-benzopyran]-5',7-diol, 9ci | HMDB | Phaseolinisoflavan | HMDB | Phaseollin | MeSH, HMDB | Phaseollinisoflavan | MeSH |
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Chemical Formula | C20H20O4 |
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Average Molecular Weight | 324.3704 |
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Monoisotopic Molecular Weight | 324.136159128 |
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IUPAC Name | 6-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2,2-dimethyl-2H-chromen-5-ol |
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Traditional Name | 6-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2,2-dimethylchromen-5-ol |
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CAS Registry Number | 40323-57-7 |
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SMILES | CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C1COC2=C(C1)C=CC(O)=C2 |
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InChI Identifier | InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3 |
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InChI Key | UUJBHSNXZMGYBT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Pyranoisoflavonoids |
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Direct Parent | Pyranoisoflavonoids |
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Alternative Parents | |
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Substituents | - Pyranoisoflavonoid
- Hydroxyisoflavonoid
- Isoflavanol
- Isoflavan
- 2,2-dimethyl-1-benzopyran
- Chromane
- Benzopyran
- 1-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Phaseollinisoflavan,1TMS,isomer #1 | CC1(C)C=CC2=C(C=CC(C3COC4=CC(O)=CC=C4C3)=C2O[Si](C)(C)C)O1 | 2930.4 | Semi standard non polar | 33892256 | Phaseollinisoflavan,1TMS,isomer #2 | CC1(C)C=CC2=C(C=CC(C3COC4=CC(O[Si](C)(C)C)=CC=C4C3)=C2O)O1 | 2846.4 | Semi standard non polar | 33892256 | Phaseollinisoflavan,2TMS,isomer #1 | CC1(C)C=CC2=C(C=CC(C3COC4=CC(O[Si](C)(C)C)=CC=C4C3)=C2O[Si](C)(C)C)O1 | 2771.3 | Semi standard non polar | 33892256 | Phaseollinisoflavan,1TBDMS,isomer #1 | CC1(C)C=CC2=C(C=CC(C3COC4=CC(O)=CC=C4C3)=C2O[Si](C)(C)C(C)(C)C)O1 | 3179.9 | Semi standard non polar | 33892256 | Phaseollinisoflavan,1TBDMS,isomer #2 | CC1(C)C=CC2=C(C=CC(C3COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3)=C2O)O1 | 3126.0 | Semi standard non polar | 33892256 | Phaseollinisoflavan,2TBDMS,isomer #1 | CC1(C)C=CC2=C(C=CC(C3COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3)=C2O[Si](C)(C)C(C)(C)C)O1 | 3230.9 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Phaseollinisoflavan GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4r-1987000000-8371fc805be7cb9e958c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phaseollinisoflavan GC-MS (2 TMS) - 70eV, Positive | splash10-0zfs-4195600000-664b19f41205127907c4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phaseollinisoflavan GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phaseollinisoflavan 10V, Positive-QTOF | splash10-00b9-1928000000-ee1050210e0496a816e5 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phaseollinisoflavan 20V, Positive-QTOF | splash10-00di-0963000000-424c3aadc1084880ac94 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phaseollinisoflavan 40V, Positive-QTOF | splash10-05fs-3920000000-a53a1bcd304489c7e7b0 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phaseollinisoflavan 10V, Negative-QTOF | splash10-00di-0219000000-90765added0f691569a6 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phaseollinisoflavan 20V, Negative-QTOF | splash10-00fr-0946000000-0dc59da88ccd590aa271 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phaseollinisoflavan 40V, Negative-QTOF | splash10-05fr-1920000000-9d3bdb7ff48329efe9ec | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phaseollinisoflavan 10V, Positive-QTOF | splash10-004i-0609000000-e1d84e643a7f3ef9fcd0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phaseollinisoflavan 20V, Positive-QTOF | splash10-004i-0869000000-6c445948a577371f6fa1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phaseollinisoflavan 40V, Positive-QTOF | splash10-000b-1931000000-86ca55e080ce88266647 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phaseollinisoflavan 10V, Negative-QTOF | splash10-00di-0009000000-b64caba2598a2db6662e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phaseollinisoflavan 20V, Negative-QTOF | splash10-00di-0139000000-d7b358e9b93d1ccbc2db | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phaseollinisoflavan 40V, Negative-QTOF | splash10-08gi-0792000000-b48aed48d6345a8de3bc | 2021-09-22 | Wishart Lab | View Spectrum |
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